Combined PDF and Rietveld studies of ADORable zeolites and the disordered intermediate IPC-1P.

نویسندگان

  • Samuel A Morris
  • Paul S Wheatley
  • Miroslav Položij
  • Petr Nachtigall
  • Pavla Eliášová
  • Jiří Čejka
  • Tim C Lucas
  • Joseph A Hriljac
  • Ana B Pinar
  • Russell E Morris
چکیده

The disordered intermediate of the ADORable zeolite UTL has been structurally confirmed using the pair distribution function (PDF) technique. The intermediate, IPC-1P, is a disordered layered compound formed by the hydrolysis of UTL in 0.1 M hydrochloric acid solution. Its structure is unsolvable by traditional X-ray diffraction techniques. The PDF technique was first benchmarked against high-quality synchrotron Rietveld refinements of IPC-2 (OKO) and IPC-4 (PCR) - two end products of IPC-1P condensation that share very similar structural features. An IPC-1P starting model derived from density functional theory was used for the PDF refinement, which yielded a final fit of Rw = 18% and a geometrically reasonable structure. This confirms the layers do stay intact throughout the ADOR process and shows PDF is a viable technique for layered zeolite structure determination.

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عنوان ژورنال:
  • Dalton transactions

دوره 45 36  شماره 

صفحات  -

تاریخ انتشار 2016